(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone

C12H15N3O3S — CID 115611717

IUPAC(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CCS1
InChIInChI=1S/C12H15N3O3S/c1-8-7-14(4-5-19-8)12(16)9-2-3-10(13)11(6-9)15(17)18/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyHOIHXZYPRRVQJB-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.75
Rot. Bonds2

About (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone

(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone (PubChem CID 115611717) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
PubChem CID115611717
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CCS1
InChIInChI=1S/C12H15N3O3S/c1-8-7-14(4-5-19-8)12(16)9-2-3-10(13)11(6-9)15(17)18/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyHOIHXZYPRRVQJB-UHFFFAOYSA-N
XLogP1.75
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 95783932
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125145767
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571762
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
N-(2-aminoethyl)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482085
(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 119138273

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone (CID 115611717) is (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CCS1.
What is the InChIKey of (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The InChIKey is HOIHXZYPRRVQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-7-14(4-5-19-8)12(16)9-2-3-10(13)11(6-9)15(17)18/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone has a molecular weight of 281.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115611717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).